2-[(4aR,8aR)-7-(4-aminopyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]acetic acid

• ChemBase编号: 426069
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(nc(ccn1)N)N1C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)O)O
• Canonical SMILES: OC(=O)CN1CC[C@@]2([C@H](C1)CN(CC2)c1nccc(n1)N)O
• InChI: InChI=1S/C14H21N5O3/c15-11-1-4-16-13(17-11)19-6-3-14(22)2-5-18(9-12(20)21)7-10(14)8-19/h1,4,10,22H,2-3,5-9H2,(H,20,21)(H2,15,16,17)/t10-,14-/m1/s1
• InChIKey: YLRDZJHNYAHYJN-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-7-(4-aminopyrimidin-2-yl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]acetic acid
• IUPAC传统名: [(4aR,8aR)-7-(4-aminopyrimidin-2-yl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
• 别名: [(4aR*,8aR*)-7-(4-aminopyrimidin-2-yl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0344629
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.745257
• LogD (pH = 7.4): -3.646091
• Log P: -3.538937
• 摩尔折射率: 82.4168 cm^3
• 极化性: 30.516045 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.79
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 3